3UMX

Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-08
Detector	RAYONIX MX225HE
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	98.214, 98.214, 80.881
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.126 - 2.550
R-factor	0.1798
Rwork	0.177
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a99
RMSD bond length	0.020
RMSD bond angle	1.993
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.130	85.126	2.690
High resolution limit [Å]	2.550	8.060	2.550
Rmerge	0.074	0.039	0.404
Rmeas		0.043	0.445
Rpim		0.018	0.184
Total number of observations		2635	12156
Number of reflections	14489
<I/σ(I)>	8.3	31.8	4.6
Completeness [%]	99.4	99.4	98.9
Redundancy	5.8	5.4	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100mM Citrate buffer pH 5.5, 200mM NaCl, 1M NH4HPO4, vapor diffusion, hanging drop, temperature 293K